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	hartrees
Energy at 0K	-228.768988
Energy at 298.15K	-228.774231
Nuclear repulsion energy	195.879563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3391	3075	1.41
2	A₁	3375	3062	16.83
3	A₁	3352	3041	0.01
4	A₁	1720	1560	0.07
5	A₁	1633	1481	18.20
6	A₁	1302	1181	0.01
7	A₁	1133	1028	1.93
8	A₁	1113	1009	5.61
9	A₁	1083	982	0.00
10	A₁	696	631	0.66
11	A₂	1145	1038	0.00
12	A₂	974	883	0.00
13	A₂	465	422	0.00
14	B₁	1179	1070	0.34
15	B₁	1048	951	2.42
16	B₁	838	760	90.07
17	B₁	780	707	46.48
18	B₁	487	442	4.98
19	B₂	3384	3069	16.42
20	B₂	3362	3049	6.51
21	B₂	1754	1591	4.11
22	B₂	1605	1455	9.19
23	B₂	1452	1317	0.53
24	B₂	1356	1230	0.10
25	B₂	1243	1127	0.28
26	B₂	1153	1046	2.82
27	B₂	687	623	0.36

Atom	y (Å)	z (Å)
C1	0.000	1.398
C2	1.215	0.762
C3	-1.215	0.762
C4	1.204	-0.628
C5	-1.204	-0.628
C6	0.000	-1.315
H7	2.136	1.309
H8	-2.136	1.309
H9	2.130	-1.169
H10	-2.130	-1.169
H11	0.000	-2.387

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3714	1.3714	2.3567	2.3567	2.7131	2.1374	2.1374	3.3352	3.3352	3.7849
C2	1.3714		2.4300	1.3898	2.7900	2.4064	1.0708	3.3949	2.1363	3.8621	3.3752
C3	1.3714	2.4300		2.7900	1.3898	2.4064	3.3949	1.0708	3.8621	2.1363	3.3752
C4	2.3567	1.3898	2.7900		2.4085	1.3866	2.1490	3.8607	1.0721	3.3777	2.1318
C5	2.3567	2.7900	1.3898	2.4085		1.3866	3.8607	2.1490	3.3777	1.0721	2.1318
C6	2.7131	2.4064	2.4064	1.3866	1.3866		3.3833	3.3833	2.1350	2.1350	1.0718
H7	2.1374	1.0708	3.3949	2.1490	3.8607	3.3833		4.2711	2.4775	4.9328	4.2685
H8	2.1374	3.3949	1.0708	3.8607	2.1490	3.3833	4.2711		4.9328	2.4775	4.2685
H9	3.3352	2.1363	3.8621	1.0721	3.3777	2.1350	2.4775	4.9328		4.2599	2.4538
H10	3.3352	3.8621	2.1363	3.3777	1.0721	2.1350	4.9328	2.4775	4.2599		2.4538
H11	3.7849	3.3752	3.3752	2.1318	2.1318	1.0718	4.2685	4.2685	2.4538	2.4538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.187	C1	C2	H7	121.648
C1	C3	C5	117.187	C1	C3	H8	121.648
C2	C1	C3	124.738	C2	C4	C6	120.161
C2	C4	H9	119.846	C3	C5	C6	120.161
C3	C5	H10	119.846	C4	C2	H7	121.165
C4	C6	C5	120.567	C4	C6	H11	119.717
C5	C3	H8	121.165	C5	C6	H11	119.717
C6	C4	H9	119.993	C6	C5	H10	119.993

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: ROHF/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.052
2	C	-0.294
3	C	-0.294
4	C	-0.230
5	C	-0.230
6	C	-0.247
7	H	0.255
8	H	0.255
9	H	0.245
10	H	0.245
11	H	0.242

<r²>	120.535
(<r²>)^1/2	10.979

All results from a given calculation for C6H5 (phenyl)

using model chemistry: ROHF/3-21G

States and conformations

All results from a given calculation for C₆H₅ (phenyl)